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AcSc2Pb9

Alexandria ALEX

Alex-ID: agm101634751 · Space group: P6/mmm (#191)

Basic Information

Formula
AcSc2Pb9
Alex-ID
agm101634751
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
355.89
ų
Cell a
10.7057
Å
Cell b
10.7057
Å
Cell c
3.5856
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcSc2Pb9
Ac
1.00 · 8.3%
Sc
2.00 · 16.7%
Pb
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0869
eV/atom
Formation energy
-0.1858
eV/atom
Corrected total energy
-52.3763
eV
Raw total energy
-52.3763
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6363
Total magnetisation
0.2302
μB

Additional Information

Prototype ID

AB2C9_210_spg65

Decomposition

ScPb Pb AcPb3

Computed at

2025-05-21 05:13:17

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm101634751).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm101634751
data_agm101634751
_cell_length_a     10.70569
_cell_length_b     10.70569
_cell_length_c     3.58557
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       355.89206
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.33333 0.66667 0.00000 1.00000
  Sc2 Sc 0.66667 0.33333 0.00000 1.00000
  Pb1 Pb 0.18304 0.36607 0.50000 1.00000
  Pb2 Pb 0.00000 0.50000 0.00000 1.00000
  Pb3 Pb 0.50000 0.00000 0.00000 1.00000
  Pb4 Pb 0.18304 0.81696 0.50000 1.00000
  Pb5 Pb 0.81696 0.63393 0.50000 1.00000
  Pb6 Pb 0.36607 0.18304 0.50000 1.00000
  Pb7 Pb 0.81696 0.18304 0.50000 1.00000
  Pb8 Pb 0.50000 0.50000 0.00000 1.00000
  Pb9 Pb 0.63393 0.81696 0.50000 1.00000
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